REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1c81_1_A DATA FIRST_RESID 250 DATA SEQUENCE MRSIYLCRHG ESELNLRGRI GGDSGLSARG KQYAYALANF IRSQGISSLK DATA SEQUENCE VWTSHMKRTI QTAEALGVPY EQWKALNEID AGVCEEMTYE EIQEHYPEEF DATA SEQUENCE ALRDQDKYRY RYPKGESYED LVQRLEPVIM ELERQENVLV ICHQAVMRCL DATA SEQUENCE LAYFLDKSSD ELPYLKCPLH TVLKLTPVAY GCRVESIYLN V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 250 M HA 0.000 nan 4.480 nan 0.000 0.227 250 M C 0.000 176.275 176.300 -0.042 0.000 1.140 250 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 250 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 251 R N 2.244 122.707 120.500 -0.061 0.000 2.808 251 R HA 0.938 5.278 4.340 -0.000 0.000 0.272 251 R C -1.536 174.704 176.300 -0.100 0.000 0.995 251 R CA -0.738 55.325 56.100 -0.062 0.000 0.917 251 R CB 1.983 32.245 30.300 -0.063 0.000 1.217 251 R HN 0.597 nan 8.270 nan 0.000 0.471 252 S N 1.304 116.953 115.700 -0.085 0.000 2.568 252 S HA 0.594 5.064 4.470 -0.000 0.000 0.302 252 S C -0.693 173.803 174.600 -0.173 0.000 1.082 252 S CA -0.817 57.278 58.200 -0.175 0.000 1.009 252 S CB 1.371 64.455 63.200 -0.193 0.000 1.069 252 S HN 0.443 nan 8.310 nan 0.000 0.500 253 I N 2.821 123.207 120.570 -0.306 0.000 2.493 253 I HA 0.224 4.394 4.170 -0.000 0.000 0.279 253 I C -1.420 174.550 176.117 -0.244 0.000 1.045 253 I CA -0.546 60.599 61.300 -0.259 0.000 1.106 253 I CB 0.641 38.397 38.000 -0.406 0.000 1.216 253 I HN 0.680 nan 8.210 nan 0.000 0.459 254 Y N 6.030 126.260 120.300 -0.117 0.000 2.585 254 Y HA 0.285 4.835 4.550 -0.000 0.000 0.354 254 Y C 0.545 176.414 175.900 -0.051 0.000 1.024 254 Y CA -0.157 57.916 58.100 -0.045 0.000 1.321 254 Y CB 0.576 39.045 38.460 0.014 0.000 1.151 254 Y HN 0.333 nan 8.280 nan 0.000 0.525 255 L N 5.534 126.785 121.223 0.046 0.000 2.255 255 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 255 L C -0.109 176.806 176.870 0.074 0.000 1.046 255 L CA -0.520 54.348 54.840 0.048 0.000 0.816 255 L CB 0.251 42.334 42.059 0.040 0.000 1.197 255 L HN 0.784 nan 8.230 nan 0.000 0.427 256 C N 3.002 122.352 119.300 0.084 0.000 3.080 256 C HA 0.742 5.202 4.460 -0.000 0.000 0.307 256 C C -0.216 174.811 174.990 0.060 0.000 1.311 256 C CA -1.147 57.924 59.018 0.089 0.000 1.533 256 C CB 2.229 30.063 27.740 0.156 0.000 1.970 256 C HN 0.939 nan 8.230 nan 0.000 0.467 257 R N 0.608 121.116 120.500 0.013 0.000 2.573 257 R HA 0.591 4.930 4.340 -0.000 0.000 0.272 257 R C 0.275 176.527 176.300 -0.081 0.000 1.009 257 R CA -0.155 55.908 56.100 -0.062 0.000 1.059 257 R CB 0.676 30.888 30.300 -0.146 0.000 1.112 257 R HN 1.034 nan 8.270 nan 0.000 0.517 258 H N 0.158 119.210 119.070 -0.031 0.000 2.895 258 H HA 0.212 4.767 4.556 -0.000 0.000 0.371 258 H C 0.341 175.726 175.328 0.096 0.000 1.219 258 H CA -0.037 56.023 56.048 0.021 0.000 1.431 258 H CB 0.279 30.002 29.762 -0.064 0.000 1.414 258 H HN 0.730 nan 8.280 nan 0.000 0.617 259 G N 0.544 109.474 108.800 0.218 0.000 2.483 259 G HA2 0.049 4.009 3.960 -0.000 0.000 0.248 259 G HA3 0.049 4.009 3.960 -0.000 0.000 0.248 259 G C -0.446 174.573 174.900 0.199 0.000 1.248 259 G CA -0.504 44.730 45.100 0.223 0.000 0.838 259 G HN 0.937 nan 8.290 nan 0.000 0.566 260 E N 0.358 120.684 120.200 0.209 0.000 2.900 260 E HA 0.026 4.375 4.350 -0.000 0.000 0.259 260 E C 0.783 177.513 176.600 0.217 0.000 0.918 260 E CA 0.286 56.786 56.400 0.166 0.000 0.960 260 E CB 0.239 30.024 29.700 0.142 0.000 0.908 260 E HN 0.485 nan 8.360 nan 0.000 0.511 261 S N 3.723 119.567 115.700 0.239 0.000 2.713 261 S HA 0.201 4.671 4.470 -0.000 0.000 0.283 261 S C 0.865 175.527 174.600 0.104 0.000 1.161 261 S CA -0.914 57.384 58.200 0.163 0.000 0.999 261 S CB 1.592 64.868 63.200 0.127 0.000 1.039 261 S HN 0.615 nan 8.310 nan 0.000 0.548 262 E N 0.463 120.708 120.200 0.075 0.000 2.118 262 E HA -0.090 4.259 4.350 -0.000 0.000 0.195 262 E C 1.803 178.436 176.600 0.055 0.000 0.992 262 E CA 1.064 57.500 56.400 0.059 0.000 0.804 262 E CB -0.464 29.264 29.700 0.046 0.000 0.741 262 E HN 0.631 nan 8.360 nan 0.000 0.458 263 L N 0.501 121.756 121.223 0.054 0.000 2.240 263 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 263 L C 2.045 178.952 176.870 0.062 0.000 1.106 263 L CA 0.628 55.499 54.840 0.051 0.000 0.793 263 L CB -0.310 41.772 42.059 0.038 0.000 0.927 263 L HN 0.126 nan 8.230 nan 0.000 0.446 264 N N -0.202 118.544 118.700 0.077 0.000 2.188 264 N HA -0.200 4.540 4.740 -0.000 0.000 0.184 264 N C 1.744 177.280 175.510 0.045 0.000 1.018 264 N CA 0.582 53.675 53.050 0.072 0.000 0.858 264 N CB 0.040 38.586 38.487 0.098 0.000 0.989 264 N HN 0.099 nan 8.380 nan 0.000 0.426 265 L N 1.543 122.795 121.223 0.048 0.000 2.131 265 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 265 L C 1.495 178.390 176.870 0.041 0.000 1.092 265 L CA 1.595 56.457 54.840 0.038 0.000 0.759 265 L CB -0.149 41.937 42.059 0.045 0.000 0.903 265 L HN 0.069 nan 8.230 nan 0.000 0.435 266 R N -0.776 119.754 120.500 0.050 0.000 2.310 266 R HA 0.242 4.582 4.340 -0.000 0.000 0.202 266 R C 1.134 177.479 176.300 0.074 0.000 0.933 266 R CA 0.582 56.717 56.100 0.058 0.000 1.054 266 R CB -0.209 30.124 30.300 0.056 0.000 0.985 266 R HN 0.438 nan 8.270 nan 0.000 0.489 267 G N 1.921 110.759 108.800 0.065 0.000 2.198 267 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 267 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 267 G C -0.120 174.844 174.900 0.107 0.000 1.025 267 G CA 0.180 45.325 45.100 0.074 0.000 0.769 267 G HN 0.300 nan 8.290 nan 0.000 0.507 268 R N -0.478 120.076 120.500 0.089 0.000 2.668 268 R HA 0.740 5.080 4.340 -0.000 0.000 0.279 268 R C 0.960 177.301 176.300 0.069 0.000 0.976 268 R CA -0.569 55.585 56.100 0.091 0.000 0.978 268 R CB 1.329 31.673 30.300 0.074 0.000 1.133 268 R HN 0.527 nan 8.270 nan 0.000 0.484 269 I N -1.564 119.043 120.570 0.062 0.000 2.676 269 I HA 0.734 4.904 4.170 -0.000 0.000 0.309 269 I C 0.648 176.751 176.117 -0.023 0.000 0.990 269 I CA -0.208 61.106 61.300 0.025 0.000 1.168 269 I CB 1.516 39.529 38.000 0.022 0.000 1.343 269 I HN 0.765 nan 8.210 nan 0.000 0.482 270 G N 2.766 111.533 108.800 -0.055 0.000 2.552 270 G HA2 0.247 4.207 3.960 -0.000 0.000 0.265 270 G HA3 0.247 4.207 3.960 -0.000 0.000 0.265 270 G C 0.438 175.300 174.900 -0.065 0.000 1.234 270 G CA 0.076 45.120 45.100 -0.093 0.000 0.944 270 G HN 2.651 nan 8.290 nan 0.000 0.568 271 G N -1.286 107.473 108.800 -0.069 0.000 2.855 271 G HA2 0.326 4.286 3.960 -0.000 0.000 0.352 271 G HA3 0.326 4.286 3.960 -0.000 0.000 0.352 271 G C -0.306 174.564 174.900 -0.050 0.000 1.415 271 G CA 0.975 46.047 45.100 -0.047 0.000 0.871 271 G HN 2.134 nan 8.290 nan 0.000 0.543 272 D N -0.045 120.337 120.400 -0.030 0.000 2.607 272 D HA 0.501 5.140 4.640 -0.000 0.000 0.318 272 D C 0.796 177.089 176.300 -0.010 0.000 1.212 272 D CA 0.459 54.446 54.000 -0.021 0.000 0.861 272 D CB -0.126 40.669 40.800 -0.009 0.000 1.064 272 D HN 0.815 nan 8.370 nan 0.000 0.500 273 S N -0.651 115.040 115.700 -0.015 0.000 2.672 273 S HA 0.844 5.314 4.470 -0.000 0.000 0.276 273 S C 0.866 175.468 174.600 0.002 0.000 1.207 273 S CA -0.711 57.489 58.200 0.001 0.000 1.002 273 S CB 1.823 65.030 63.200 0.011 0.000 0.998 273 S HN 0.212 nan 8.310 nan 0.000 0.542 274 G N 0.003 108.813 108.800 0.018 0.000 2.557 274 G HA2 0.530 4.490 3.960 -0.000 0.000 0.292 274 G HA3 0.530 4.490 3.960 -0.000 0.000 0.292 274 G C -0.416 174.511 174.900 0.045 0.000 1.237 274 G CA -1.251 43.863 45.100 0.023 0.000 0.978 274 G HN 0.757 nan 8.290 nan 0.000 0.498 275 L N 1.030 122.284 121.223 0.052 0.000 2.416 275 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 275 L C 1.346 178.261 176.870 0.075 0.000 1.161 275 L CA -0.554 54.336 54.840 0.082 0.000 0.845 275 L CB 0.971 43.070 42.059 0.066 0.000 1.119 275 L HN 0.679 nan 8.230 nan 0.000 0.464 276 S N 2.021 117.777 115.700 0.094 0.000 2.617 276 S HA 0.270 4.740 4.470 -0.000 0.000 0.259 276 S C 1.206 175.856 174.600 0.083 0.000 1.301 276 S CA -0.142 58.108 58.200 0.083 0.000 0.984 276 S CB 1.263 64.516 63.200 0.089 0.000 0.954 276 S HN 0.689 nan 8.310 nan 0.000 0.572 277 A N 0.562 123.428 122.820 0.077 0.000 1.940 277 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 277 A C 2.302 179.944 177.584 0.097 0.000 1.176 277 A CA 1.643 53.729 52.037 0.081 0.000 0.631 277 A CB -0.798 18.244 19.000 0.070 0.000 0.814 277 A HN 0.883 nan 8.150 nan 0.000 0.446 278 R N -0.861 119.704 120.500 0.109 0.000 2.153 278 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 278 R C 2.207 178.603 176.300 0.160 0.000 1.072 278 R CA 0.966 57.149 56.100 0.138 0.000 0.990 278 R CB -0.429 29.967 30.300 0.160 0.000 0.889 278 R HN 0.484 nan 8.270 nan 0.000 0.452 279 G N 1.054 109.949 108.800 0.159 0.000 2.421 279 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.216 279 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.216 279 G C 1.161 176.116 174.900 0.092 0.000 1.171 279 G CA 0.608 45.811 45.100 0.172 0.000 0.775 279 G HN 0.268 nan 8.290 nan 0.000 0.543 280 K N -0.108 120.324 120.400 0.053 0.000 2.074 280 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 280 K C 2.705 179.293 176.600 -0.020 0.000 1.048 280 K CA 1.325 57.595 56.287 -0.028 0.000 0.926 280 K CB -0.139 32.384 32.500 0.038 0.000 0.713 280 K HN 0.162 nan 8.250 nan 0.000 0.444 281 Q N -0.201 119.654 119.800 0.093 0.000 2.135 281 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 281 Q C 1.998 178.016 176.000 0.031 0.000 0.981 281 Q CA 1.493 57.373 55.803 0.128 0.000 0.856 281 Q CB -0.302 28.499 28.738 0.106 0.000 0.902 281 Q HN 0.463 nan 8.270 nan 0.000 0.425 282 Y N 0.774 120.955 120.300 -0.198 0.000 2.293 282 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 282 Y C 2.069 177.836 175.900 -0.221 0.000 1.137 282 Y CA 1.051 58.942 58.100 -0.348 0.000 1.202 282 Y CB -0.323 37.693 38.460 -0.740 0.000 0.990 282 Y HN 0.074 nan 8.280 nan 0.000 0.537 283 A N -0.177 122.431 122.820 -0.354 0.000 1.858 283 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 283 A C 1.937 179.275 177.584 -0.410 0.000 1.190 283 A CA 1.922 53.682 52.037 -0.461 0.000 0.617 283 A CB -1.438 17.288 19.000 -0.457 0.000 0.827 283 A HN 0.572 nan 8.150 nan 0.000 0.443 284 Y N -0.146 120.053 120.300 -0.168 0.000 2.293 284 Y HA 0.019 4.569 4.550 -0.000 0.000 0.291 284 Y C 2.870 178.683 175.900 -0.144 0.000 1.137 284 Y CA 0.406 58.432 58.100 -0.124 0.000 1.202 284 Y CB -0.731 37.684 38.460 -0.074 0.000 0.990 284 Y HN 0.326 nan 8.280 nan 0.000 0.537 285 A N -0.342 122.448 122.820 -0.050 0.000 1.930 285 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 285 A C 2.157 179.652 177.584 -0.149 0.000 1.175 285 A CA 1.495 53.481 52.037 -0.085 0.000 0.627 285 A CB -0.928 18.017 19.000 -0.092 0.000 0.815 285 A HN 0.410 nan 8.150 nan 0.000 0.443 286 L N -0.535 120.457 121.223 -0.385 0.000 2.217 286 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 286 L C 2.497 179.302 176.870 -0.109 0.000 1.107 286 L CA 1.738 56.367 54.840 -0.351 0.000 0.783 286 L CB -0.730 40.900 42.059 -0.715 0.000 0.919 286 L HN 0.320 nan 8.230 nan 0.000 0.442 287 A N 0.249 123.003 122.820 -0.111 0.000 1.835 287 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 287 A C 2.034 179.615 177.584 -0.005 0.000 1.199 287 A CA 1.940 53.954 52.037 -0.039 0.000 0.615 287 A CB -0.955 18.058 19.000 0.022 0.000 0.838 287 A HN 0.577 nan 8.150 nan 0.000 0.444 288 N N -0.794 117.917 118.700 0.018 0.000 2.137 288 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 288 N C 1.362 176.886 175.510 0.023 0.000 1.017 288 N CA 1.647 54.707 53.050 0.016 0.000 0.859 288 N CB -0.720 37.783 38.487 0.026 0.000 1.002 288 N HN 0.571 nan 8.380 nan 0.000 0.428 289 F N 1.710 121.611 119.950 -0.082 0.000 2.113 289 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 289 F C 1.985 177.727 175.800 -0.097 0.000 1.103 289 F CA 0.969 58.925 58.000 -0.073 0.000 1.248 289 F CB -0.098 38.861 39.000 -0.068 0.000 0.999 289 F HN -0.134 nan 8.300 nan 0.000 0.475 290 I N 0.666 121.187 120.570 -0.083 0.000 2.264 290 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 290 I C 2.514 178.485 176.117 -0.242 0.000 1.111 290 I CA 1.504 62.669 61.300 -0.226 0.000 1.382 290 I CB -1.449 36.468 38.000 -0.138 0.000 1.060 290 I HN 0.217 nan 8.210 nan 0.000 0.418 291 R N 0.730 121.135 120.500 -0.158 0.000 2.092 291 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 291 R C 2.407 178.612 176.300 -0.159 0.000 1.119 291 R CA 1.505 57.528 56.100 -0.128 0.000 0.970 291 R CB 0.003 30.257 30.300 -0.076 0.000 0.864 291 R HN 0.184 nan 8.270 nan 0.000 0.440 292 S N 0.485 116.061 115.700 -0.206 0.000 2.402 292 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 292 S C 1.591 176.033 174.600 -0.263 0.000 1.021 292 S CA 0.773 58.846 58.200 -0.211 0.000 0.974 292 S CB -0.046 63.025 63.200 -0.216 0.000 0.800 292 S HN 0.361 nan 8.310 nan 0.000 0.484 293 Q N 0.460 120.028 119.800 -0.386 0.000 2.297 293 Q HA 0.084 4.423 4.340 -0.000 0.000 0.204 293 Q C 1.289 177.179 176.000 -0.184 0.000 0.962 293 Q CA 0.577 56.184 55.803 -0.327 0.000 0.879 293 Q CB -0.703 27.767 28.738 -0.446 0.000 0.947 293 Q HN 0.604 nan 8.270 nan 0.000 0.462 294 G N 2.665 111.366 108.800 -0.165 0.000 2.372 294 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.290 294 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.290 294 G C 0.056 174.905 174.900 -0.085 0.000 0.965 294 G CA 0.499 45.535 45.100 -0.107 0.000 1.263 294 G HN 0.314 nan 8.290 nan 0.000 0.498 295 I N -0.986 119.524 120.570 -0.101 0.000 2.713 295 I HA 0.686 4.856 4.170 -0.000 0.000 0.300 295 I C 0.736 176.825 176.117 -0.046 0.000 1.009 295 I CA -1.483 59.776 61.300 -0.068 0.000 1.305 295 I CB 1.403 39.348 38.000 -0.091 0.000 1.430 295 I HN 0.411 nan 8.210 nan 0.000 0.546 296 S N 2.211 117.896 115.700 -0.025 0.000 2.410 296 S HA 0.480 4.949 4.470 -0.000 0.000 0.304 296 S C 0.221 174.816 174.600 -0.009 0.000 1.095 296 S CA -0.054 58.137 58.200 -0.015 0.000 1.089 296 S CB -0.098 63.098 63.200 -0.008 0.000 0.968 296 S HN 1.541 nan 8.310 nan 0.000 0.480 297 S N 1.722 117.418 115.700 -0.007 0.000 3.310 297 S HA -0.222 4.248 4.470 -0.000 0.000 0.381 297 S C -0.253 174.352 174.600 0.008 0.000 0.908 297 S CA 0.006 58.210 58.200 0.006 0.000 1.333 297 S CB -2.140 61.071 63.200 0.018 0.000 0.931 297 S HN 1.221 nan 8.310 nan 0.000 0.570 298 L N 1.881 123.100 121.223 -0.008 0.000 2.349 298 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 298 L C 0.187 177.071 176.870 0.024 0.000 1.115 298 L CA 0.123 54.952 54.840 -0.018 0.000 0.820 298 L CB 0.636 42.653 42.059 -0.070 0.000 1.135 298 L HN 0.381 nan 8.230 nan 0.000 0.445 299 K N 4.798 125.216 120.400 0.030 0.000 2.213 299 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 299 K C -1.184 175.482 176.600 0.110 0.000 1.002 299 K CA -0.509 55.858 56.287 0.134 0.000 0.868 299 K CB 1.712 34.345 32.500 0.221 0.000 1.093 299 K HN 0.408 nan 8.250 nan 0.000 0.454 300 V N 4.120 124.183 119.914 0.249 0.000 2.350 300 V HA 0.292 4.411 4.120 -0.000 0.000 0.276 300 V C -0.745 175.672 176.094 0.539 0.000 1.028 300 V CA -0.870 61.584 62.300 0.257 0.000 0.860 300 V CB 0.512 32.455 31.823 0.199 0.000 0.990 300 V HN 0.553 nan 8.190 nan 0.000 0.453 301 W N 3.503 124.873 121.300 0.118 0.000 2.520 301 W HA 0.749 5.408 4.660 -0.000 0.000 0.323 301 W C 0.547 177.136 176.519 0.116 0.000 1.062 301 W CA -0.829 56.605 57.345 0.147 0.000 1.215 301 W CB 1.600 31.003 29.460 -0.096 0.000 1.340 301 W HN 0.703 nan 8.180 nan 0.000 0.516 302 T N -1.490 113.312 114.554 0.413 0.000 2.645 302 T HA 0.807 5.156 4.350 -0.000 0.000 0.273 302 T C 0.218 175.103 174.700 0.309 0.000 0.960 302 T CA -0.466 61.782 62.100 0.247 0.000 1.051 302 T CB 1.327 70.253 68.868 0.096 0.000 1.366 302 T HN 0.303 nan 8.240 nan 0.000 0.536 303 S N -1.306 114.544 115.700 0.251 0.000 2.795 303 S HA 0.452 4.922 4.470 -0.000 0.000 0.308 303 S C 0.573 175.328 174.600 0.258 0.000 1.098 303 S CA -0.856 57.542 58.200 0.330 0.000 0.934 303 S CB 0.425 63.875 63.200 0.417 0.000 1.300 303 S HN 0.786 nan 8.310 nan 0.000 0.566 304 H N -0.249 118.915 119.070 0.157 0.000 2.563 304 H HA 0.283 4.839 4.556 -0.000 0.000 0.264 304 H C 0.092 175.472 175.328 0.086 0.000 0.957 304 H CA 0.166 56.279 56.048 0.107 0.000 1.173 304 H CB 0.158 29.960 29.762 0.067 0.000 1.420 304 H HN 0.312 nan 8.280 nan 0.000 0.551 305 M N 0.892 120.610 119.600 0.198 0.000 2.248 305 M HA -0.019 4.461 4.480 -0.000 0.000 0.337 305 M C 1.388 177.730 176.300 0.070 0.000 1.121 305 M CA 0.199 55.575 55.300 0.126 0.000 1.155 305 M CB 0.969 33.677 32.600 0.181 0.000 1.514 305 M HN -0.091 nan 8.290 nan 0.000 0.452 306 K N 2.117 122.539 120.400 0.036 0.000 2.032 306 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 306 K C 1.957 178.549 176.600 -0.012 0.000 1.048 306 K CA 1.729 58.022 56.287 0.011 0.000 0.927 306 K CB -0.279 32.227 32.500 0.011 0.000 0.712 306 K HN 0.628 nan 8.250 nan 0.000 0.441 307 R N 0.285 120.768 120.500 -0.029 0.000 2.119 307 R HA -0.173 4.166 4.340 -0.000 0.000 0.246 307 R C 1.952 178.250 176.300 -0.004 0.000 1.146 307 R CA 2.073 58.148 56.100 -0.040 0.000 0.962 307 R CB -1.561 28.603 30.300 -0.227 0.000 0.863 307 R HN 0.383 nan 8.270 nan 0.000 0.442 308 T N -0.553 113.978 114.554 -0.039 0.000 2.851 308 T HA 0.063 4.412 4.350 -0.000 0.000 0.262 308 T C 2.205 176.826 174.700 -0.132 0.000 1.043 308 T CA 0.840 62.908 62.100 -0.053 0.000 1.140 308 T CB -0.338 68.483 68.868 -0.078 0.000 0.872 308 T HN 0.202 nan 8.240 nan 0.000 0.446 309 I N 1.711 122.195 120.570 -0.142 0.000 2.127 309 I HA -0.234 3.936 4.170 -0.000 0.000 0.241 309 I C 3.083 179.019 176.117 -0.302 0.000 1.075 309 I CA 1.702 62.827 61.300 -0.293 0.000 1.334 309 I CB -0.527 37.410 38.000 -0.106 0.000 1.040 309 I HN 0.307 nan 8.210 nan 0.000 0.405 310 Q N -0.053 119.659 119.800 -0.147 0.000 2.181 310 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 310 Q C 2.187 178.088 176.000 -0.165 0.000 0.980 310 Q CA 1.993 57.724 55.803 -0.121 0.000 0.862 310 Q CB -0.302 28.400 28.738 -0.060 0.000 0.905 310 Q HN 0.519 nan 8.270 nan 0.000 0.429 311 T N 0.699 115.166 114.554 -0.144 0.000 2.777 311 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 311 T C 1.915 176.484 174.700 -0.218 0.000 1.040 311 T CA 1.187 63.197 62.100 -0.150 0.000 1.141 311 T CB -0.221 68.623 68.868 -0.040 0.000 0.868 311 T HN 0.405 nan 8.240 nan 0.000 0.444 312 A N 1.682 124.337 122.820 -0.275 0.000 1.898 312 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 312 A C 2.051 179.496 177.584 -0.232 0.000 1.181 312 A CA 1.316 53.164 52.037 -0.314 0.000 0.620 312 A CB -0.563 18.061 19.000 -0.627 0.000 0.819 312 A HN 0.542 nan 8.150 nan 0.000 0.442 313 E N -0.318 119.734 120.200 -0.247 0.000 2.448 313 E HA -0.100 4.250 4.350 -0.000 0.000 0.203 313 E C 1.562 178.125 176.600 -0.063 0.000 1.046 313 E CA 0.544 56.907 56.400 -0.061 0.000 0.871 313 E CB -0.209 29.473 29.700 -0.029 0.000 0.790 313 E HN 0.634 nan 8.360 nan 0.000 0.545 314 A N 0.127 122.854 122.820 -0.156 0.000 2.308 314 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 314 A C 1.679 179.228 177.584 -0.058 0.000 1.216 314 A CA -0.120 51.809 52.037 -0.180 0.000 0.864 314 A CB 0.173 18.859 19.000 -0.523 0.000 0.902 314 A HN 0.122 nan 8.150 nan 0.000 0.499 315 L N -1.721 119.474 121.223 -0.046 0.000 2.567 315 L HA 0.198 4.538 4.340 -0.000 0.000 0.225 315 L C 2.032 178.916 176.870 0.024 0.000 1.119 315 L CA 0.684 55.515 54.840 -0.016 0.000 0.871 315 L CB -0.330 41.714 42.059 -0.026 0.000 1.036 315 L HN 0.530 nan 8.230 nan 0.000 0.459 316 G N 0.658 109.486 108.800 0.046 0.000 3.078 316 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.227 316 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.227 316 G C 0.619 175.559 174.900 0.066 0.000 1.306 316 G CA 0.433 45.566 45.100 0.055 0.000 0.841 316 G HN 0.236 nan 8.290 nan 0.000 0.530 317 V N 0.925 120.876 119.914 0.061 0.000 3.332 317 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 317 V C -0.684 175.480 176.094 0.116 0.000 1.114 317 V CA -0.721 61.620 62.300 0.067 0.000 1.194 317 V CB 0.099 31.954 31.823 0.054 0.000 1.027 317 V HN 0.662 nan 8.190 nan 0.000 0.492 318 P HA 0.419 nan 4.420 nan 0.000 0.276 318 P C -1.505 175.878 177.300 0.138 0.000 1.244 318 P CA -0.090 63.032 63.100 0.037 0.000 0.801 318 P CB 0.791 32.473 31.700 -0.029 0.000 1.006 319 Y N -2.799 117.538 120.300 0.063 0.000 2.553 319 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 319 Y C -0.613 175.345 175.900 0.098 0.000 1.019 319 Y CA -1.425 56.740 58.100 0.109 0.000 1.032 319 Y CB 1.508 40.027 38.460 0.098 0.000 1.284 319 Y HN 0.349 nan 8.280 nan 0.000 0.466 320 E N 2.501 122.869 120.200 0.279 0.000 2.151 320 E HA 0.274 4.623 4.350 -0.000 0.000 0.275 320 E C -1.291 175.478 176.600 0.281 0.000 0.936 320 E CA -0.737 55.746 56.400 0.138 0.000 0.777 320 E CB 1.115 30.870 29.700 0.092 0.000 1.108 320 E HN 0.817 nan 8.360 nan 0.000 0.401 321 Q N 3.343 123.213 119.800 0.117 0.000 2.261 321 Q HA 0.240 4.580 4.340 -0.000 0.000 0.252 321 Q C -1.338 174.746 176.000 0.141 0.000 0.915 321 Q CA -0.226 55.673 55.803 0.160 0.000 0.915 321 Q CB 1.138 29.796 28.738 -0.133 0.000 1.204 321 Q HN 0.414 nan 8.270 nan 0.000 0.421 322 W N 1.914 123.280 121.300 0.109 0.000 2.538 322 W HA 0.359 5.019 4.660 -0.000 0.000 0.322 322 W C 0.641 177.274 176.519 0.190 0.000 1.028 322 W CA -0.623 56.777 57.345 0.092 0.000 1.228 322 W CB 1.165 30.629 29.460 0.007 0.000 1.356 322 W HN 0.587 nan 8.180 nan 0.000 0.452 323 K N 2.062 122.635 120.400 0.288 0.000 2.217 323 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 323 K C 1.919 178.599 176.600 0.133 0.000 1.051 323 K CA 1.114 57.471 56.287 0.116 0.000 0.952 323 K CB 0.144 32.561 32.500 -0.137 0.000 0.736 323 K HN 0.528 nan 8.250 nan 0.000 0.453 324 A N 0.990 123.933 122.820 0.204 0.000 2.067 324 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 324 A C 1.721 179.408 177.584 0.172 0.000 1.158 324 A CA 0.946 53.087 52.037 0.174 0.000 0.661 324 A CB -0.323 18.816 19.000 0.231 0.000 0.801 324 A HN 0.179 nan 8.150 nan 0.000 0.452 325 L N 0.187 121.557 121.223 0.244 0.000 2.612 325 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 325 L C -0.110 176.905 176.870 0.242 0.000 1.140 325 L CA -0.519 54.461 54.840 0.234 0.000 0.896 325 L CB -0.542 41.676 42.059 0.265 0.000 1.065 325 L HN 0.211 nan 8.230 nan 0.000 0.447 326 N N 1.073 119.853 118.700 0.135 0.000 2.518 326 N HA 0.024 4.764 4.740 -0.000 0.000 0.266 326 N C 0.184 175.579 175.510 -0.192 0.000 1.196 326 N CA -0.017 53.023 53.050 -0.016 0.000 0.947 326 N CB 0.573 39.043 38.487 -0.029 0.000 1.098 326 N HN 0.018 nan 8.380 nan 0.000 0.450 327 E N 1.199 121.051 120.200 -0.579 0.000 2.415 327 E HA 0.028 4.378 4.350 -0.000 0.000 0.262 327 E C 0.043 176.483 176.600 -0.266 0.000 1.038 327 E CA -0.238 55.875 56.400 -0.477 0.000 0.921 327 E CB 0.387 29.706 29.700 -0.635 0.000 0.950 327 E HN 0.488 nan 8.360 nan 0.000 0.438 328 I N 3.011 123.448 120.570 -0.221 0.000 2.919 328 I HA -0.126 4.044 4.170 -0.000 0.000 0.303 328 I C 0.007 175.990 176.117 -0.223 0.000 1.221 328 I CA 0.510 61.679 61.300 -0.219 0.000 1.444 328 I CB 0.396 38.226 38.000 -0.283 0.000 1.331 328 I HN 0.496 nan 8.210 nan 0.000 0.572 329 D N 6.669 126.952 120.400 -0.194 0.000 2.338 329 D HA 0.160 4.799 4.640 -0.000 0.000 0.255 329 D C 0.636 176.766 176.300 -0.284 0.000 1.237 329 D CA 0.142 54.022 54.000 -0.201 0.000 0.883 329 D CB 1.573 42.285 40.800 -0.146 0.000 1.087 329 D HN 0.673 nan 8.370 nan 0.000 0.485 330 A N 3.397 125.970 122.820 -0.411 0.000 2.239 330 A HA 0.306 4.625 4.320 -0.000 0.000 0.209 330 A C 1.524 178.800 177.584 -0.513 0.000 1.171 330 A CA 0.947 52.492 52.037 -0.821 0.000 0.768 330 A CB -0.547 18.021 19.000 -0.720 0.000 0.790 330 A HN 0.837 nan 8.150 nan 0.000 0.478 331 G N -0.841 107.810 108.800 -0.250 0.000 2.629 331 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.313 331 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.313 331 G C 1.198 176.032 174.900 -0.109 0.000 1.217 331 G CA 0.737 45.758 45.100 -0.132 0.000 0.994 331 G HN 0.861 nan 8.290 nan 0.000 0.549 332 V N 0.637 120.496 119.914 -0.091 0.000 3.078 332 V HA -0.052 4.068 4.120 -0.000 0.000 0.265 332 V C 2.438 178.502 176.094 -0.050 0.000 1.122 332 V CA 2.342 64.595 62.300 -0.078 0.000 1.141 332 V CB -0.408 31.332 31.823 -0.138 0.000 0.735 332 V HN 0.764 nan 8.190 nan 0.000 0.498 333 C N 0.174 119.431 119.300 -0.072 0.000 2.693 333 C HA 0.246 4.706 4.460 -0.000 0.000 0.286 333 C C 0.885 175.853 174.990 -0.038 0.000 1.277 333 C CA -0.982 58.048 59.018 0.020 0.000 1.705 333 C CB -1.257 26.567 27.740 0.140 0.000 1.879 333 C HN 0.458 nan 8.230 nan 0.000 0.607 334 E N 1.675 121.823 120.200 -0.088 0.000 2.414 334 E HA -0.011 4.338 4.350 -0.000 0.000 0.263 334 E C 0.453 177.039 176.600 -0.023 0.000 1.000 334 E CA 0.666 57.013 56.400 -0.089 0.000 0.914 334 E CB 0.184 29.828 29.700 -0.092 0.000 0.948 334 E HN 0.499 nan 8.360 nan 0.000 0.444 335 E N 0.504 120.694 120.200 -0.017 0.000 2.791 335 E HA -0.246 4.104 4.350 -0.000 0.000 0.271 335 E C -0.242 176.388 176.600 0.050 0.000 1.044 335 E CA 0.514 56.923 56.400 0.015 0.000 0.814 335 E CB -0.812 28.893 29.700 0.009 0.000 1.400 335 E HN 0.461 nan 8.360 nan 0.000 0.423 336 M N 0.075 119.719 119.600 0.073 0.000 2.654 336 M HA 0.321 4.801 4.480 -0.000 0.000 0.310 336 M C 0.793 177.182 176.300 0.149 0.000 1.211 336 M CA -0.482 54.890 55.300 0.120 0.000 0.947 336 M CB 1.596 34.297 32.600 0.169 0.000 1.647 336 M HN 0.049 nan 8.290 nan 0.000 0.481 337 T N -2.412 112.239 114.554 0.161 0.000 2.912 337 T HA 0.311 4.661 4.350 -0.000 0.000 0.280 337 T C 0.880 175.740 174.700 0.265 0.000 0.989 337 T CA -0.663 61.578 62.100 0.235 0.000 0.995 337 T CB 0.427 69.399 68.868 0.174 0.000 1.077 337 T HN 0.756 nan 8.240 nan 0.000 0.531 338 Y N -0.171 120.185 120.300 0.093 0.000 2.207 338 Y HA -0.086 4.464 4.550 -0.000 0.000 0.287 338 Y C 2.267 178.140 175.900 -0.046 0.000 1.156 338 Y CA 1.073 59.231 58.100 0.098 0.000 1.182 338 Y CB -0.689 37.836 38.460 0.108 0.000 0.979 338 Y HN 0.458 nan 8.280 nan 0.000 0.521 339 E N 1.289 121.114 120.200 -0.625 0.000 2.028 339 E HA -0.164 4.185 4.350 -0.000 0.000 0.191 339 E C 1.998 178.429 176.600 -0.281 0.000 0.988 339 E CA 1.423 57.489 56.400 -0.557 0.000 0.799 339 E CB -0.329 28.993 29.700 -0.629 0.000 0.755 339 E HN 0.714 nan 8.360 nan 0.000 0.447 340 E N 0.628 120.749 120.200 -0.131 0.000 2.118 340 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 340 E C 2.243 178.893 176.600 0.084 0.000 0.992 340 E CA 0.821 57.229 56.400 0.012 0.000 0.804 340 E CB -0.177 29.615 29.700 0.154 0.000 0.741 340 E HN 0.252 nan 8.360 nan 0.000 0.458 341 I N 0.873 121.519 120.570 0.126 0.000 2.179 341 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 341 I C 2.399 178.581 176.117 0.109 0.000 1.088 341 I CA 1.286 62.745 61.300 0.265 0.000 1.357 341 I CB -0.284 37.941 38.000 0.376 0.000 1.051 341 I HN 0.119 nan 8.210 nan 0.000 0.409 342 Q N 0.222 119.902 119.800 -0.200 0.000 2.170 342 Q HA -0.244 4.096 4.340 -0.000 0.000 0.203 342 Q C 2.091 177.953 176.000 -0.230 0.000 0.976 342 Q CA 1.512 57.094 55.803 -0.368 0.000 0.858 342 Q CB -0.072 28.280 28.738 -0.643 0.000 0.907 342 Q HN 0.510 nan 8.270 nan 0.000 0.433 343 E N 0.059 120.094 120.200 -0.274 0.000 2.008 343 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 343 E C 1.727 178.094 176.600 -0.388 0.000 0.986 343 E CA 0.811 56.984 56.400 -0.379 0.000 0.807 343 E CB 0.104 29.460 29.700 -0.573 0.000 0.766 343 E HN 0.470 nan 8.360 nan 0.000 0.450 344 H N -1.734 117.232 119.070 -0.174 0.000 2.529 344 H HA -0.028 4.528 4.556 -0.000 0.000 0.277 344 H C 0.146 175.092 175.328 -0.638 0.000 0.999 344 H CA 0.802 56.624 56.048 -0.377 0.000 1.256 344 H CB 0.243 29.757 29.762 -0.414 0.000 1.402 344 H HN 0.238 nan 8.280 nan 0.000 0.566 345 Y N 0.576 120.948 120.300 0.119 0.000 2.501 345 Y HA 0.213 4.763 4.550 -0.000 0.000 0.331 345 Y C -1.696 174.265 175.900 0.103 0.000 0.950 345 Y CA -2.495 55.681 58.100 0.127 0.000 1.120 345 Y CB 1.061 39.630 38.460 0.181 0.000 1.154 345 Y HN 0.043 nan 8.280 nan 0.000 0.630 346 P HA -0.176 nan 4.420 nan 0.000 0.216 346 P C 0.865 178.253 177.300 0.146 0.000 1.150 346 P CA 1.688 64.839 63.100 0.085 0.000 0.837 346 P CB 0.682 32.388 31.700 0.011 0.000 0.786 347 E N 0.753 121.041 120.200 0.146 0.000 2.015 347 E HA -0.172 4.177 4.350 -0.000 0.000 0.191 347 E C 2.093 178.777 176.600 0.140 0.000 0.991 347 E CA 1.169 57.647 56.400 0.130 0.000 0.802 347 E CB -0.925 28.847 29.700 0.120 0.000 0.759 347 E HN 0.253 nan 8.360 nan 0.000 0.447 348 E N 0.516 120.829 120.200 0.189 0.000 2.130 348 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 348 E C 1.764 178.334 176.600 -0.049 0.000 0.998 348 E CA 0.727 57.211 56.400 0.139 0.000 0.806 348 E CB -0.444 29.383 29.700 0.212 0.000 0.738 348 E HN 0.188 nan 8.360 nan 0.000 0.459 349 F N 0.421 120.327 119.950 -0.072 0.000 2.095 349 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 349 F C 2.122 177.832 175.800 -0.151 0.000 1.104 349 F CA 1.595 59.515 58.000 -0.133 0.000 1.232 349 F CB -0.475 38.511 39.000 -0.023 0.000 0.987 349 F HN 0.058 nan 8.300 nan 0.000 0.475 350 A N 0.443 123.327 122.820 0.106 0.000 1.877 350 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 350 A C 2.246 179.782 177.584 -0.079 0.000 1.186 350 A CA 1.515 53.571 52.037 0.031 0.000 0.620 350 A CB -1.288 17.757 19.000 0.076 0.000 0.822 350 A HN 0.476 nan 8.150 nan 0.000 0.443 351 L N 0.000 121.185 121.223 -0.064 0.000 2.081 351 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 351 L C 2.505 179.278 176.870 -0.161 0.000 1.080 351 L CA 2.580 57.391 54.840 -0.049 0.000 0.754 351 L CB -0.785 41.302 42.059 0.046 0.000 0.893 351 L HN 0.623 nan 8.230 nan 0.000 0.433 352 R N -0.471 119.728 120.500 -0.502 0.000 2.090 352 R HA -0.143 4.196 4.340 -0.000 0.000 0.228 352 R C 1.777 177.833 176.300 -0.405 0.000 1.110 352 R CA 1.422 57.048 56.100 -0.789 0.000 0.973 352 R CB -0.131 29.265 30.300 -1.506 0.000 0.869 352 R HN 0.341 nan 8.270 nan 0.000 0.440 353 D N 0.396 120.586 120.400 -0.350 0.000 2.264 353 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 353 D C 1.736 177.992 176.300 -0.075 0.000 0.966 353 D CA 0.767 54.649 54.000 -0.196 0.000 0.864 353 D CB 0.184 40.893 40.800 -0.153 0.000 0.933 353 D HN 0.343 nan 8.370 nan 0.000 0.499 354 Q N 0.362 120.124 119.800 -0.063 0.000 1.941 354 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 354 Q C 0.736 176.748 176.000 0.020 0.000 0.982 354 Q CA 0.943 56.741 55.803 -0.009 0.000 0.839 354 Q CB -0.311 28.428 28.738 0.003 0.000 0.904 354 Q HN 0.184 nan 8.270 nan 0.000 0.427 355 D N 0.050 120.471 120.400 0.035 0.000 2.481 355 D HA 0.129 4.769 4.640 -0.000 0.000 0.246 355 D C 0.294 176.649 176.300 0.091 0.000 1.109 355 D CA -0.221 53.827 54.000 0.079 0.000 0.845 355 D CB 1.061 41.919 40.800 0.097 0.000 1.160 355 D HN -0.152 nan 8.370 nan 0.000 0.534 356 K N 2.837 123.290 120.400 0.089 0.000 2.186 356 K HA -0.100 4.219 4.320 -0.000 0.000 0.202 356 K C 1.472 178.154 176.600 0.137 0.000 1.052 356 K CA 0.465 56.786 56.287 0.057 0.000 0.965 356 K CB -0.035 32.420 32.500 -0.075 0.000 0.746 356 K HN 0.513 nan 8.250 nan 0.000 0.457 357 Y N 2.115 122.428 120.300 0.021 0.000 2.263 357 Y HA -0.086 4.464 4.550 -0.001 0.000 0.292 357 Y C 1.700 177.667 175.900 0.111 0.000 1.130 357 Y CA 1.498 59.626 58.100 0.048 0.000 1.179 357 Y CB 0.227 38.687 38.460 0.000 0.000 0.998 357 Y HN -0.102 nan 8.280 nan 0.000 0.532 358 R N -1.175 119.406 120.500 0.136 0.000 2.334 358 R HA -0.003 4.336 4.340 -0.000 0.000 0.216 358 R C -0.522 175.781 176.300 0.006 0.000 0.905 358 R CA -0.241 55.884 56.100 0.042 0.000 1.064 358 R CB -0.151 30.214 30.300 0.109 0.000 1.046 358 R HN 0.198 nan 8.270 nan 0.000 0.508 359 Y N 2.329 122.597 120.300 -0.054 0.000 2.465 359 Y HA 0.075 4.625 4.550 -0.000 0.000 0.331 359 Y C -0.065 175.759 175.900 -0.127 0.000 1.102 359 Y CA -0.488 57.547 58.100 -0.109 0.000 1.358 359 Y CB 0.290 38.649 38.460 -0.169 0.000 1.213 359 Y HN -0.178 nan 8.280 nan 0.000 0.525 360 R N 6.308 126.163 120.500 -1.075 0.000 2.439 360 R HA 0.292 4.632 4.340 -0.000 0.000 0.310 360 R C -1.438 174.262 176.300 -1.001 0.000 0.955 360 R CA -0.639 55.004 56.100 -0.763 0.000 0.853 360 R CB 0.586 30.666 30.300 -0.367 0.000 1.171 360 R HN 0.756 nan 8.270 nan 0.000 0.449 361 Y N 4.307 124.199 120.300 -0.681 0.000 2.550 361 Y HA 0.079 4.628 4.550 -0.000 0.000 0.343 361 Y C -1.625 174.123 175.900 -0.254 0.000 1.245 361 Y CA -1.185 56.715 58.100 -0.333 0.000 1.462 361 Y CB 0.336 38.726 38.460 -0.116 0.000 1.340 361 Y HN 0.496 nan 8.280 nan 0.000 0.604 362 P HA -0.009 nan 4.420 nan 0.000 0.266 362 P C -0.535 176.732 177.300 -0.055 0.000 1.215 362 P CA 0.280 63.338 63.100 -0.070 0.000 0.763 362 P CB 0.436 32.063 31.700 -0.121 0.000 0.806 363 K N 0.556 120.924 120.400 -0.053 0.000 3.339 363 K HA -0.117 4.202 4.320 -0.000 0.000 0.299 363 K C 0.589 177.153 176.600 -0.060 0.000 1.270 363 K CA 1.229 57.486 56.287 -0.050 0.000 0.875 363 K CB -2.049 30.426 32.500 -0.041 0.000 1.298 363 K HN 0.760 nan 8.250 nan 0.000 0.485 364 G N 0.183 108.947 108.800 -0.061 0.000 3.058 364 G HA2 0.624 4.583 3.960 -0.000 0.000 0.282 364 G HA3 0.624 4.583 3.960 -0.000 0.000 0.282 364 G C -0.785 174.068 174.900 -0.078 0.000 1.248 364 G CA -0.276 44.782 45.100 -0.071 0.000 0.822 364 G HN 0.147 nan 8.290 nan 0.000 0.579 365 E N -1.369 118.783 120.200 -0.081 0.000 2.334 365 E HA 0.714 5.064 4.350 -0.000 0.000 0.256 365 E C -0.452 176.090 176.600 -0.097 0.000 0.958 365 E CA -0.684 55.657 56.400 -0.099 0.000 0.821 365 E CB 1.895 31.532 29.700 -0.106 0.000 1.269 365 E HN 0.617 nan 8.360 nan 0.000 0.413 366 S N -1.126 114.489 115.700 -0.141 0.000 2.745 366 S HA 0.260 4.730 4.470 -0.000 0.000 0.306 366 S C 0.315 174.794 174.600 -0.201 0.000 1.137 366 S CA -0.722 57.384 58.200 -0.156 0.000 0.900 366 S CB 0.298 63.386 63.200 -0.187 0.000 1.176 366 S HN 0.582 nan 8.310 nan 0.000 0.520 367 Y N 0.500 120.650 120.300 -0.250 0.000 2.274 367 Y HA -0.048 4.502 4.550 -0.000 0.000 0.290 367 Y C 2.677 178.310 175.900 -0.445 0.000 1.145 367 Y CA 1.991 59.917 58.100 -0.290 0.000 1.203 367 Y CB -0.232 38.052 38.460 -0.292 0.000 0.984 367 Y HN 0.909 nan 8.280 nan 0.000 0.533 368 E N 0.185 120.054 120.200 -0.552 0.000 2.031 368 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 368 E C 1.589 178.106 176.600 -0.139 0.000 0.994 368 E CA 1.662 57.794 56.400 -0.448 0.000 0.800 368 E CB -0.012 29.466 29.700 -0.369 0.000 0.752 368 E HN 0.374 nan 8.360 nan 0.000 0.447 369 D N 0.487 120.807 120.400 -0.132 0.000 2.104 369 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 369 D C 1.969 178.234 176.300 -0.057 0.000 0.994 369 D CA 0.760 54.712 54.000 -0.080 0.000 0.830 369 D CB -0.437 40.307 40.800 -0.093 0.000 0.959 369 D HN 0.171 nan 8.370 nan 0.000 0.452 370 L N 0.638 121.814 121.223 -0.078 0.000 2.079 370 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 370 L C 2.161 179.036 176.870 0.007 0.000 1.081 370 L CA 1.252 56.062 54.840 -0.049 0.000 0.752 370 L CB -0.407 41.597 42.059 -0.093 0.000 0.896 370 L HN -0.103 nan 8.230 nan 0.000 0.433 371 V N -0.299 119.637 119.914 0.037 0.000 2.287 371 V HA -0.366 3.753 4.120 -0.000 0.000 0.248 371 V C 2.612 178.738 176.094 0.053 0.000 1.053 371 V CA 2.020 64.372 62.300 0.086 0.000 1.027 371 V CB -0.782 31.143 31.823 0.170 0.000 0.646 371 V HN 0.663 nan 8.190 nan 0.000 0.447 372 Q N 0.969 120.793 119.800 0.039 0.000 2.030 372 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 372 Q C 2.283 178.296 176.000 0.022 0.000 0.986 372 Q CA 2.536 58.356 55.803 0.029 0.000 0.843 372 Q CB -0.533 28.216 28.738 0.017 0.000 0.904 372 Q HN 0.565 nan 8.270 nan 0.000 0.420 373 R N -0.514 119.995 120.500 0.014 0.000 2.105 373 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 373 R C 1.924 178.247 176.300 0.039 0.000 1.135 373 R CA 1.553 57.665 56.100 0.020 0.000 0.967 373 R CB -0.300 30.004 30.300 0.005 0.000 0.861 373 R HN 0.446 nan 8.270 nan 0.000 0.442 374 L N 0.552 121.793 121.223 0.030 0.000 2.554 374 L HA 0.006 4.346 4.340 -0.000 0.000 0.226 374 L C 2.264 179.129 176.870 -0.007 0.000 1.137 374 L CA 0.447 55.302 54.840 0.024 0.000 0.863 374 L CB -0.309 41.759 42.059 0.015 0.000 0.985 374 L HN 0.397 nan 8.230 nan 0.000 0.451 375 E N 1.438 121.637 120.200 -0.002 0.000 2.048 375 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 375 E C -0.611 175.991 176.600 0.004 0.000 1.021 375 E CA 1.946 58.336 56.400 -0.017 0.000 0.825 375 E CB -0.646 29.061 29.700 0.012 0.000 0.756 375 E HN 0.310 nan 8.360 nan 0.000 0.454 376 P HA -0.118 nan 4.420 nan 0.000 0.218 376 P C 1.657 179.050 177.300 0.155 0.000 1.149 376 P CA 1.186 64.356 63.100 0.118 0.000 0.817 376 P CB -0.041 31.750 31.700 0.151 0.000 0.785 377 V N 0.605 120.584 119.914 0.108 0.000 2.307 377 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 377 V C 2.793 178.902 176.094 0.025 0.000 1.045 377 V CA 1.560 63.854 62.300 -0.009 0.000 1.024 377 V CB -1.203 30.596 31.823 -0.040 0.000 0.651 377 V HN -0.015 nan 8.190 nan 0.000 0.449 378 I N -0.553 119.984 120.570 -0.055 0.000 2.179 378 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 378 I C 2.649 178.740 176.117 -0.044 0.000 1.088 378 I CA 1.889 63.089 61.300 -0.167 0.000 1.357 378 I CB -0.420 37.233 38.000 -0.578 0.000 1.051 378 I HN 0.252 nan 8.210 nan 0.000 0.409 379 M N 0.080 119.674 119.600 -0.011 0.000 2.106 379 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 379 M C 2.296 178.681 176.300 0.142 0.000 1.068 379 M CA 1.893 57.232 55.300 0.064 0.000 1.100 379 M CB -0.487 32.155 32.600 0.071 0.000 1.351 379 M HN 0.162 nan 8.290 nan 0.000 0.404 380 E N 0.656 120.980 120.200 0.206 0.000 2.158 380 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 380 E C 1.699 178.529 176.600 0.383 0.000 0.982 380 E CA 0.769 57.363 56.400 0.324 0.000 0.823 380 E CB -0.185 29.777 29.700 0.436 0.000 0.766 380 E HN 0.322 nan 8.360 nan 0.000 0.468 381 L N 1.107 122.516 121.223 0.309 0.000 2.056 381 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 381 L C 1.882 178.793 176.870 0.068 0.000 1.078 381 L CA 1.867 56.752 54.840 0.075 0.000 0.749 381 L CB -0.364 41.714 42.059 0.032 0.000 0.901 381 L HN 0.164 nan 8.230 nan 0.000 0.433 382 E N -0.060 120.243 120.200 0.172 0.000 2.485 382 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 382 E C 0.868 177.543 176.600 0.124 0.000 1.098 382 E CA 0.084 56.600 56.400 0.193 0.000 0.878 382 E CB 0.064 29.940 29.700 0.293 0.000 0.939 382 E HN 0.593 nan 8.360 nan 0.000 0.503 383 R N -0.909 119.657 120.500 0.111 0.000 2.563 383 R HA 0.232 4.572 4.340 -0.000 0.000 0.443 383 R C 0.184 176.542 176.300 0.095 0.000 0.956 383 R CA -0.494 55.666 56.100 0.099 0.000 1.141 383 R CB 0.389 30.757 30.300 0.114 0.000 1.553 383 R HN -0.080 nan 8.270 nan 0.000 0.577 384 Q N 0.492 120.332 119.800 0.067 0.000 2.333 384 Q HA 0.317 4.656 4.340 -0.000 0.000 0.266 384 Q C -0.147 175.850 176.000 -0.005 0.000 1.053 384 Q CA -0.533 55.305 55.803 0.058 0.000 0.890 384 Q CB 2.028 30.800 28.738 0.057 0.000 1.337 384 Q HN 0.063 nan 8.270 nan 0.000 0.474 385 E N 0.662 120.859 120.200 -0.005 0.000 2.611 385 E HA 0.139 4.488 4.350 -0.000 0.000 0.284 385 E C -0.182 176.386 176.600 -0.053 0.000 0.800 385 E CA 0.164 56.551 56.400 -0.022 0.000 1.264 385 E CB -0.297 29.404 29.700 0.002 0.000 1.735 385 E HN 0.515 nan 8.360 nan 0.000 0.526 386 N N 0.759 119.440 118.700 -0.032 0.000 2.408 386 N HA 0.277 5.017 4.740 -0.000 0.000 0.257 386 N C -1.188 174.276 175.510 -0.076 0.000 1.064 386 N CA -0.198 52.838 53.050 -0.024 0.000 0.952 386 N CB 1.230 39.722 38.487 0.008 0.000 1.093 386 N HN -0.108 nan 8.380 nan 0.000 0.490 387 V N 2.906 122.747 119.914 -0.122 0.000 2.760 387 V HA 0.367 4.487 4.120 -0.000 0.000 0.309 387 V C -0.839 175.163 176.094 -0.152 0.000 1.077 387 V CA -0.857 61.277 62.300 -0.277 0.000 0.910 387 V CB 1.952 33.385 31.823 -0.649 0.000 1.008 387 V HN 0.401 nan 8.190 nan 0.000 0.424 388 L N 5.771 126.905 121.223 -0.148 0.000 2.318 388 L HA 0.673 5.013 4.340 -0.000 0.000 0.277 388 L C -0.638 176.196 176.870 -0.060 0.000 1.008 388 L CA -0.060 54.759 54.840 -0.034 0.000 0.846 388 L CB 1.511 43.547 42.059 -0.038 0.000 1.220 388 L HN 0.461 nan 8.230 nan 0.000 0.423 389 V N 7.103 126.985 119.914 -0.053 0.000 2.304 389 V HA 0.355 4.475 4.120 -0.000 0.000 0.269 389 V C 0.416 176.539 176.094 0.049 0.000 1.036 389 V CA -0.287 62.011 62.300 -0.003 0.000 0.840 389 V CB 0.763 32.560 31.823 -0.043 0.000 1.036 389 V HN 0.586 nan 8.190 nan 0.000 0.466 390 I N 5.955 126.564 120.570 0.064 0.000 2.281 390 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 390 I C 0.803 176.920 176.117 -0.000 0.000 1.085 390 I CA -0.116 61.207 61.300 0.039 0.000 1.257 390 I CB 0.191 38.203 38.000 0.020 0.000 1.430 390 I HN 0.817 nan 8.210 nan 0.000 0.489 391 C N 4.314 123.597 119.300 -0.028 0.000 3.808 391 C HA 0.643 5.103 4.460 -0.000 0.000 0.158 391 C C 0.323 175.103 174.990 -0.349 0.000 2.878 391 C CA -0.538 58.400 59.018 -0.132 0.000 1.915 391 C CB 1.262 29.058 27.740 0.094 0.000 3.549 391 C HN 0.623 nan 8.230 nan 0.000 0.438 392 H N -0.706 118.464 119.070 0.167 0.000 2.931 392 H HA 0.347 4.903 4.556 -0.000 0.000 0.331 392 H C 0.361 175.764 175.328 0.125 0.000 1.273 392 H CA -0.157 56.009 56.048 0.196 0.000 1.171 392 H CB 1.404 31.241 29.762 0.124 0.000 1.898 392 H HN 0.723 nan 8.280 nan 0.000 0.562 393 Q N 0.671 120.617 119.800 0.244 0.000 2.020 393 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 393 Q C 1.931 178.026 176.000 0.159 0.000 0.982 393 Q CA 2.024 57.918 55.803 0.153 0.000 0.838 393 Q CB -0.092 28.717 28.738 0.118 0.000 0.899 393 Q HN 0.702 nan 8.270 nan 0.000 0.423 394 A N -0.365 122.528 122.820 0.123 0.000 1.929 394 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 394 A C 2.180 179.843 177.584 0.132 0.000 1.176 394 A CA 1.268 53.357 52.037 0.086 0.000 0.628 394 A CB -0.502 18.355 19.000 -0.238 0.000 0.816 394 A HN 0.311 nan 8.150 nan 0.000 0.444 395 V N -0.289 119.699 119.914 0.124 0.000 2.307 395 V HA -0.289 3.830 4.120 -0.000 0.000 0.245 395 V C 2.570 178.759 176.094 0.158 0.000 1.045 395 V CA 2.217 64.601 62.300 0.140 0.000 1.024 395 V CB -0.651 31.284 31.823 0.187 0.000 0.651 395 V HN 0.710 nan 8.190 nan 0.000 0.449 396 M N -0.546 119.150 119.600 0.161 0.000 2.267 396 M HA -0.204 4.275 4.480 -0.000 0.000 0.263 396 M C 2.349 178.739 176.300 0.150 0.000 1.063 396 M CA 1.771 57.156 55.300 0.142 0.000 1.090 396 M CB -0.141 32.528 32.600 0.115 0.000 1.392 396 M HN 0.194 nan 8.290 nan 0.000 0.422 397 R N -1.174 119.430 120.500 0.173 0.000 2.093 397 R HA -0.070 4.269 4.340 -0.000 0.000 0.224 397 R C 2.275 178.680 176.300 0.175 0.000 1.101 397 R CA 1.512 57.714 56.100 0.170 0.000 0.979 397 R CB -0.509 29.914 30.300 0.205 0.000 0.877 397 R HN 0.463 nan 8.270 nan 0.000 0.441 398 C N 0.755 120.181 119.300 0.209 0.000 2.446 398 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 398 C C 2.581 177.649 174.990 0.129 0.000 1.275 398 C CA 0.569 59.699 59.018 0.188 0.000 1.727 398 C CB -0.820 27.033 27.740 0.189 0.000 2.010 398 C HN 0.422 nan 8.230 nan 0.000 0.486 399 L N -0.089 121.210 121.223 0.127 0.000 2.005 399 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 399 L C 2.568 179.569 176.870 0.218 0.000 1.072 399 L CA 1.019 55.934 54.840 0.126 0.000 0.744 399 L CB -0.861 41.323 42.059 0.207 0.000 0.895 399 L HN 0.276 nan 8.230 nan 0.000 0.433 400 L N 0.518 121.882 121.223 0.235 0.000 1.990 400 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 400 L C 2.709 179.687 176.870 0.180 0.000 1.072 400 L CA 2.191 57.173 54.840 0.237 0.000 0.755 400 L CB -0.873 41.278 42.059 0.153 0.000 0.889 400 L HN 0.197 nan 8.230 nan 0.000 0.432 401 A N -1.713 121.180 122.820 0.122 0.000 1.948 401 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 401 A C 2.310 179.912 177.584 0.030 0.000 1.177 401 A CA 2.118 54.198 52.037 0.072 0.000 0.636 401 A CB -1.250 17.791 19.000 0.068 0.000 0.815 401 A HN 0.681 nan 8.150 nan 0.000 0.449 402 Y N -0.614 119.607 120.300 -0.132 0.000 2.114 402 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 402 Y C 1.705 177.432 175.900 -0.289 0.000 1.143 402 Y CA 2.041 59.965 58.100 -0.292 0.000 1.135 402 Y CB -0.382 37.745 38.460 -0.556 0.000 0.980 402 Y HN 0.262 nan 8.280 nan 0.000 0.499 403 F N -0.149 119.882 119.950 0.133 0.000 2.771 403 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 403 F C 1.116 176.897 175.800 -0.032 0.000 1.177 403 F CA 0.743 58.763 58.000 0.032 0.000 1.450 403 F CB -0.230 38.829 39.000 0.098 0.000 1.114 403 F HN 0.063 nan 8.300 nan 0.000 0.587 404 L N -1.119 120.159 121.223 0.091 0.000 3.069 404 L HA 0.169 4.509 4.340 -0.000 0.000 0.271 404 L C -0.123 176.745 176.870 -0.003 0.000 1.201 404 L CA -0.252 54.624 54.840 0.061 0.000 1.015 404 L CB -0.042 42.063 42.059 0.077 0.000 1.371 404 L HN -0.122 nan 8.230 nan 0.000 0.574 405 D N 3.052 123.405 120.400 -0.078 0.000 3.060 405 D HA -0.155 4.485 4.640 -0.000 0.000 0.209 405 D C -0.270 175.995 176.300 -0.060 0.000 1.232 405 D CA 1.039 54.975 54.000 -0.108 0.000 0.841 405 D CB 0.229 40.965 40.800 -0.107 0.000 0.863 405 D HN 0.117 nan 8.370 nan 0.000 0.389 406 K N 0.769 121.139 120.400 -0.050 0.000 2.221 406 K HA 0.412 4.731 4.320 -0.000 0.000 0.243 406 K C 0.165 176.728 176.600 -0.061 0.000 0.968 406 K CA -0.696 55.569 56.287 -0.037 0.000 0.846 406 K CB 1.760 34.254 32.500 -0.011 0.000 1.141 406 K HN 0.172 nan 8.250 nan 0.000 0.434 407 S N 0.127 115.786 115.700 -0.069 0.000 2.593 407 S HA 0.011 4.481 4.470 -0.000 0.000 0.269 407 S C 1.274 175.775 174.600 -0.166 0.000 1.334 407 S CA 0.060 58.193 58.200 -0.111 0.000 1.015 407 S CB 0.407 63.551 63.200 -0.093 0.000 0.912 407 S HN 0.582 nan 8.310 nan 0.000 0.541 408 S N 2.061 117.569 115.700 -0.320 0.000 2.447 408 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 408 S C 1.324 175.712 174.600 -0.353 0.000 1.006 408 S CA 1.296 59.104 58.200 -0.652 0.000 0.957 408 S CB -0.529 61.812 63.200 -1.431 0.000 0.773 408 S HN 0.852 nan 8.310 nan 0.000 0.507 409 D N 2.681 122.970 120.400 -0.186 0.000 2.077 409 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 409 D C 2.208 178.543 176.300 0.059 0.000 0.986 409 D CA 1.727 55.705 54.000 -0.037 0.000 0.829 409 D CB -0.324 40.452 40.800 -0.041 0.000 0.983 409 D HN 0.733 nan 8.370 nan 0.000 0.453 410 E N 0.299 120.516 120.200 0.029 0.000 2.152 410 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 410 E C 2.373 179.029 176.600 0.094 0.000 0.983 410 E CA 0.488 56.946 56.400 0.096 0.000 0.818 410 E CB -0.613 29.102 29.700 0.024 0.000 0.758 410 E HN 0.344 nan 8.360 nan 0.000 0.467 411 L N 2.658 123.876 121.223 -0.009 0.000 2.030 411 L HA -0.181 4.159 4.340 -0.000 0.000 0.222 411 L C -0.877 175.874 176.870 -0.198 0.000 1.082 411 L CA 2.346 57.150 54.840 -0.061 0.000 0.785 411 L CB -1.390 40.644 42.059 -0.040 0.000 0.895 411 L HN 0.053 nan 8.230 nan 0.000 0.439 412 P HA -0.098 nan 4.420 nan 0.000 0.236 412 P C 0.047 176.988 177.300 -0.599 0.000 1.172 412 P CA 1.323 63.957 63.100 -0.777 0.000 0.759 412 P CB -0.189 30.937 31.700 -0.957 0.000 0.843 413 Y N -1.979 118.261 120.300 -0.101 0.000 2.557 413 Y HA 0.237 4.787 4.550 -0.000 0.000 0.247 413 Y C 0.958 176.843 175.900 -0.025 0.000 1.164 413 Y CA -0.556 57.516 58.100 -0.047 0.000 1.218 413 Y CB -0.118 38.313 38.460 -0.048 0.000 1.210 413 Y HN -0.178 nan 8.280 nan 0.000 0.529 414 L N 1.612 122.880 121.223 0.074 0.000 2.456 414 L HA 0.082 4.421 4.340 -0.000 0.000 0.272 414 L C 0.428 177.329 176.870 0.050 0.000 1.189 414 L CA -0.075 54.803 54.840 0.063 0.000 0.846 414 L CB 0.537 42.630 42.059 0.056 0.000 1.111 414 L HN 0.069 nan 8.230 nan 0.000 0.475 415 K N 2.745 123.166 120.400 0.036 0.000 2.307 415 K HA 0.114 4.434 4.320 -0.000 0.000 0.285 415 K C -0.670 175.934 176.600 0.008 0.000 1.073 415 K CA -0.036 56.258 56.287 0.013 0.000 0.996 415 K CB 0.041 32.538 32.500 -0.005 0.000 0.994 415 K HN 0.559 nan 8.250 nan 0.000 0.452 416 C N 5.524 124.828 119.300 0.007 0.000 3.414 416 C HA 0.241 4.701 4.460 -0.000 0.000 0.208 416 C C -1.798 173.174 174.990 -0.030 0.000 1.422 416 C CA -1.523 57.498 59.018 0.005 0.000 1.437 416 C CB -0.360 27.406 27.740 0.043 0.000 1.850 416 C HN 0.699 nan 8.230 nan 0.000 0.481 417 P HA 0.239 nan 4.420 nan 0.000 0.275 417 P C -0.265 176.947 177.300 -0.146 0.000 1.266 417 P CA -0.054 62.977 63.100 -0.116 0.000 0.793 417 P CB 1.122 32.726 31.700 -0.159 0.000 1.074 418 L N -0.226 120.870 121.223 -0.212 0.000 2.456 418 L HA 0.166 4.506 4.340 -0.000 0.000 0.257 418 L C 1.379 178.101 176.870 -0.247 0.000 1.162 418 L CA -0.242 54.419 54.840 -0.297 0.000 0.808 418 L CB -0.567 41.237 42.059 -0.424 0.000 1.136 418 L HN 0.660 nan 8.230 nan 0.000 0.466 419 H N -1.440 117.262 119.070 -0.614 0.000 3.010 419 H HA -0.164 4.392 4.556 -0.000 0.000 0.272 419 H C -0.417 174.820 175.328 -0.152 0.000 1.151 419 H CA 0.351 55.954 56.048 -0.742 0.000 1.159 419 H CB -1.375 28.198 29.762 -0.315 0.000 1.295 419 H HN 0.556 nan 8.280 nan 0.000 0.344 420 T N 1.137 115.692 114.554 0.001 0.000 2.812 420 T HA 0.441 4.790 4.350 -0.000 0.000 0.282 420 T C -0.285 174.441 174.700 0.043 0.000 0.990 420 T CA -0.487 61.659 62.100 0.075 0.000 0.960 420 T CB 2.566 71.443 68.868 0.014 0.000 0.948 420 T HN 0.164 nan 8.240 nan 0.000 0.438 421 V N 6.302 126.236 119.914 0.032 0.000 2.370 421 V HA 0.565 4.685 4.120 -0.000 0.000 0.283 421 V C -0.792 175.320 176.094 0.031 0.000 1.023 421 V CA -0.863 61.462 62.300 0.042 0.000 0.857 421 V CB 0.616 32.458 31.823 0.031 0.000 0.985 421 V HN 0.782 nan 8.190 nan 0.000 0.443 422 L N 7.060 128.301 121.223 0.030 0.000 2.255 422 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 422 L C 0.367 177.187 176.870 -0.083 0.000 1.046 422 L CA -0.304 54.531 54.840 -0.009 0.000 0.816 422 L CB 1.076 43.135 42.059 0.000 0.000 1.197 422 L HN 0.633 nan 8.230 nan 0.000 0.427 423 K N 5.563 125.873 120.400 -0.150 0.000 2.219 423 K HA 0.351 4.671 4.320 -0.000 0.000 0.280 423 K C -0.737 175.674 176.600 -0.314 0.000 1.104 423 K CA -0.403 55.635 56.287 -0.415 0.000 0.925 423 K CB 0.279 32.550 32.500 -0.381 0.000 1.261 423 K HN 0.574 nan 8.250 nan 0.000 0.445 424 L N 3.975 125.003 121.223 -0.325 0.000 2.290 424 L HA 0.238 4.578 4.340 -0.000 0.000 0.284 424 L C -0.187 176.513 176.870 -0.284 0.000 1.078 424 L CA -0.347 54.338 54.840 -0.258 0.000 0.815 424 L CB 1.589 43.482 42.059 -0.276 0.000 1.162 424 L HN 0.605 nan 8.230 nan 0.000 0.435 425 T N 4.175 118.601 114.554 -0.215 0.000 2.991 425 T HA 0.286 4.636 4.350 -0.000 0.000 0.347 425 T C -2.508 172.082 174.700 -0.184 0.000 1.122 425 T CA -1.182 60.803 62.100 -0.193 0.000 1.062 425 T CB 1.269 70.047 68.868 -0.150 0.000 1.043 425 T HN 0.344 nan 8.240 nan 0.000 0.491 426 P HA 0.245 nan 4.420 nan 0.000 0.267 426 P C -0.392 176.797 177.300 -0.185 0.000 1.205 426 P CA -0.182 62.818 63.100 -0.166 0.000 0.765 426 P CB 0.887 32.514 31.700 -0.122 0.000 0.828 427 V N -0.887 118.861 119.914 -0.278 0.000 3.102 427 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 427 V C 1.607 177.504 176.094 -0.328 0.000 1.135 427 V CA -0.442 61.665 62.300 -0.320 0.000 1.022 427 V CB 0.812 32.365 31.823 -0.450 0.000 1.056 427 V HN 0.467 nan 8.190 nan 0.000 0.436 428 A N 1.197 123.896 122.820 -0.201 0.000 2.001 428 A HA -0.245 4.074 4.320 -0.000 0.000 0.224 428 A C 1.678 179.240 177.584 -0.036 0.000 1.203 428 A CA 2.938 54.924 52.037 -0.085 0.000 0.667 428 A CB -1.221 17.775 19.000 -0.007 0.000 0.823 428 A HN 1.782 nan 8.150 nan 0.000 0.473 429 Y N -3.268 117.030 120.300 -0.002 0.000 2.482 429 Y HA 0.489 5.039 4.550 -0.000 0.000 0.270 429 Y C 1.276 177.171 175.900 -0.007 0.000 1.152 429 Y CA 0.118 58.214 58.100 -0.006 0.000 1.292 429 Y CB -0.401 38.055 38.460 -0.008 0.000 1.070 429 Y HN 0.411 nan 8.280 nan 0.000 0.528 430 G N -1.118 107.596 108.800 -0.143 0.000 2.010 430 G HA2 0.115 4.075 3.960 -0.000 0.000 0.088 430 G HA3 0.115 4.075 3.960 -0.000 0.000 0.088 430 G C -0.935 173.887 174.900 -0.130 0.000 1.216 430 G CA -0.023 45.054 45.100 -0.038 0.000 1.074 430 G HN 0.447 nan 8.290 nan 0.000 0.300 431 C N 0.364 119.579 119.300 -0.141 0.000 3.307 431 C HA 0.802 5.262 4.460 -0.000 0.000 0.333 431 C C -0.858 174.083 174.990 -0.082 0.000 1.291 431 C CA -0.498 58.442 59.018 -0.129 0.000 1.273 431 C CB 1.627 29.363 27.740 -0.007 0.000 1.580 431 C HN 0.912 nan 8.230 nan 0.000 0.481 432 R N 2.688 123.130 120.500 -0.095 0.000 2.437 432 R HA 0.792 5.132 4.340 -0.000 0.000 0.310 432 R C -1.603 174.674 176.300 -0.039 0.000 0.955 432 R CA -0.287 55.797 56.100 -0.027 0.000 0.851 432 R CB 1.385 31.658 30.300 -0.045 0.000 1.161 432 R HN 0.623 nan 8.270 nan 0.000 0.446 433 V N 3.437 123.349 119.914 -0.004 0.000 2.483 433 V HA 0.384 4.503 4.120 -0.000 0.000 0.295 433 V C -0.289 175.798 176.094 -0.012 0.000 1.035 433 V CA -0.683 61.606 62.300 -0.019 0.000 0.896 433 V CB 1.550 33.377 31.823 0.006 0.000 0.986 433 V HN 0.818 nan 8.190 nan 0.000 0.447 434 E N 2.410 122.594 120.200 -0.027 0.000 2.267 434 E HA 0.386 4.736 4.350 -0.000 0.000 0.248 434 E C -0.896 175.711 176.600 0.012 0.000 0.899 434 E CA -0.322 56.079 56.400 0.001 0.000 0.764 434 E CB 1.298 30.999 29.700 0.001 0.000 1.227 434 E HN 0.732 nan 8.360 nan 0.000 0.421 435 S N 4.700 120.413 115.700 0.022 0.000 2.505 435 S HA 0.314 4.784 4.470 -0.000 0.000 0.276 435 S C -0.002 174.625 174.600 0.045 0.000 1.274 435 S CA -0.378 57.837 58.200 0.025 0.000 1.053 435 S CB 0.374 63.585 63.200 0.018 0.000 0.919 435 S HN 0.402 nan 8.310 nan 0.000 0.490 436 I N 3.837 124.425 120.570 0.029 0.000 2.418 436 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 436 I C -0.772 175.366 176.117 0.035 0.000 1.008 436 I CA -0.812 60.488 61.300 0.000 0.000 1.104 436 I CB 1.096 39.000 38.000 -0.160 0.000 1.264 436 I HN 0.620 nan 8.210 nan 0.000 0.438 437 Y N 7.154 127.415 120.300 -0.065 0.000 2.352 437 Y HA 0.597 5.147 4.550 -0.000 0.000 0.339 437 Y C -1.123 174.764 175.900 -0.021 0.000 0.992 437 Y CA -1.379 56.698 58.100 -0.037 0.000 1.100 437 Y CB 1.495 39.947 38.460 -0.014 0.000 1.192 437 Y HN 0.416 nan 8.280 nan 0.000 0.458 438 L N 6.642 127.695 121.223 -0.283 0.000 2.295 438 L HA 0.326 4.665 4.340 -0.000 0.000 0.281 438 L C -0.414 176.136 176.870 -0.534 0.000 1.018 438 L CA -0.717 53.928 54.840 -0.325 0.000 0.841 438 L CB 0.923 42.951 42.059 -0.052 0.000 1.218 438 L HN 0.634 nan 8.230 nan 0.000 0.424 439 N N 3.239 121.570 118.700 -0.615 0.000 2.420 439 N HA 0.422 5.161 4.740 -0.000 0.000 0.262 439 N C -0.610 174.827 175.510 -0.122 0.000 1.144 439 N CA -0.286 52.509 53.050 -0.424 0.000 0.952 439 N CB 0.853 39.153 38.487 -0.312 0.000 1.081 439 N HN 0.402 nan 8.380 nan 0.000 0.480 440 V N 0.000 119.917 119.914 0.006 0.000 2.409 440 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 440 V CA 0.000 62.334 62.300 0.057 0.000 1.235 440 V CB 0.000 31.853 31.823 0.050 0.000 1.184 440 V HN 0.000 nan 8.190 nan 0.000 0.556